(E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid

C29H30F2N2O2 — CID 131979129

About (E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid

(E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 131979129) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is (E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
• PubChem CID: 131979129
• Molecular Formula: C29H30F2N2O2
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.23
• IUPAC Name: (E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
• SMILES: CC1(C)Cc2c([nH]c3ccccc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC1CC2CC1C2
• InChI: InChI=1S/C29H30F2N2O2/c1-29(2)14-21-20-5-3-4-6-24(20)32-27(21)28(33(29)15-19-11-17-9-18(19)10-17)26-22(30)12-16(13-23(26)31)7-8-25(34)35/h3-8,12-13,17-19,28,32H,9-11,14-15H2,1-2H3,(H,34,35)/b8-7+
• InChIKey: FKOJDQFWAQFLGF-BQYQJAHWSA-N
• XLogP: 6.32
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 131979129) is (E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is CC1(C)Cc2c([nH]c3ccccc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC1CC2CC1C2.

What is the InChIKey of (E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The InChIKey is FKOJDQFWAQFLGF-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H30F2N2O2/c1-29(2)14-21-20-5-3-4-6-24(20)32-27(21)28(33(29)15-19-11-17-9-18(19)10-17)26-22(30)12-16(13-23(26)31)7-8-25(34)35/h3-8,12-13,17-19,28,32H,9-11,14-15H2,1-2H3,(H,34,35)/b8-7+.

What are the key properties of (E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

(E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 476.57 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-(2-bicyclo[2.1.1]hexanylmethyl)-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 131979129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).